[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl]oxolan-3-yl] (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

C62H60FN15O26 — CID 167602475

About [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl]oxolan-3-yl] (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl]oxolan-3-yl] (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 167602475) has the molecular formula C62H60FN15O26 and a molecular weight of 1450.24 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl]oxolan-3-yl] (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl]oxolan-3-yl] (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
• PubChem CID: 167602475
• Molecular Formula: C62H60FN15O26
• Molecular Weight: 1450.24 g/mol
• Exact Mass: 1449.38
• IUPAC Name: [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl]oxolan-3-yl] (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
• SMILES: C#C[C@]1(CO)O[C@@H](n2cnc3c(NCC4=C(C)OC(=C)O4)nc(F)nc32)C[C@@H]1O.C#C[C@]1(COC(=O)OCc2oc(=O)oc2C)O[C@@H](n2cnc3c(N)nc(C)nc32)C[C@@H]1O.C#C[C@]1(COC(=O)OCc2oc(=O)oc2C)O[C@@H](n2cnc3c(N)nc(C)nc32)C[C@@H]1OC(=O)OCc1oc(=O)oc1C
• InChI: InChI=1S/C25H23N5O13.C19H19N5O8.C18H18FN5O5/c1-5-25(9-37-21(31)35-7-14-11(2)38-23(33)40-14)16(42-22(32)36-8-15-12(3)39-24(34)41-15)6-17(43-25)30-10-27-18-19(26)28-13(4)29-20(18)30;1-4-19(7-29-17(26)28-6-11-9(2)30-18(27)31-11)12(25)5-13(32-19)24-8-21-14-15(20)22-10(3)23-16(14)24;1-4-18(7-25)12(26)5-13(29-18)24-8-21-14-15(22-17(19)23-16(14)24)20-6-11-9(2)27-10(3)28-11/h1,10,16-17H,6-9H2,2-4H3,(H2,26,28,29);1,8,12-13,25H,5-7H2,2-3H3,(H2,20,22,23);1,8,12-13,25-26H,3,5-7H2,2H3,(H,20,22,23)/t16-,17+,25+;12-,13+,19+;12-,13+,18+/m000/s1
• InChIKey: JXTCURTWNGCVIU-ZGQWDQQRSA-N
• XLogP: 3.14
• TPSA: 538.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 41
• Rotatable Bonds: 18
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1450.24
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl]oxolan-3-yl] (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?

The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl]oxolan-3-yl] (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 167602475) is [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl]oxolan-3-yl] (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol.

What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl]oxolan-3-yl] (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?

The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl]oxolan-3-yl] (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol is C#C[C@]1(CO)O[C@@H](n2cnc3c(NCC4=C(C)OC(=C)O4)nc(F)nc32)C[C@@H]1O.C#C[C@]1(COC(=O)OCc2oc(=O)oc2C)O[C@@H](n2cnc3c(N)nc(C)nc32)C[C@@H]1O.C#C[C@]1(COC(=O)OCc2oc(=O)oc2C)O[C@@H](n2cnc3c(N)nc(C)nc32)C[C@@H]1OC(=O)OCc1oc(=O)oc1C.

What is the InChIKey of [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl]oxolan-3-yl] (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?

The InChIKey is JXTCURTWNGCVIU-ZGQWDQQRSA-N. The full InChI is InChI=1S/C25H23N5O13.C19H19N5O8.C18H18FN5O5/c1-5-25(9-37-21(31)35-7-14-11(2)38-23(33)40-14)16(42-22(32)36-8-15-12(3)39-24(34)41-15)6-17(43-25)30-10-27-18-19(26)28-13(4)29-20(18)30;1-4-19(7-29-17(26)28-6-11-9(2)30-18(27)31-11)12(25)5-13(32-19)24-8-21-14-15(20)22-10(3)23-16(14)24;1-4-18(7-25)12(26)5-13(29-18)24-8-21-14-15(22-17(19)23-16(14)24)20-6-11-9(2)27-10(3)28-11/h1,10,16-17H,6-9H2,2-4H3,(H2,26,28,29);1,8,12-13,25H,5-7H2,2-3H3,(H2,20,22,23);1,8,12-13,25-26H,3,5-7H2,2H3,(H,20,22,23)/t16-,17+,25+;12-,13+,19+;12-,13+,18+/m000/s1.

What are the key properties of [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl]oxolan-3-yl] (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?

[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl]oxolan-3-yl] (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 1450.24 g/mol, XLogP of 3.14, 18 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl]oxolan-3-yl] (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate;(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 167602475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).